(3R,9aR)-3-(hydroxymethyl)-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 716926
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc(c1)SC
• InChI: InChI=1S/C16H21N3O3S/c1-23-12-4-2-3-11(7-12)8-18-5-6-19-14(9-18)15(21)17-13(10-20)16(19)22/h2-4,7,13-14,20H,5-6,8-10H2,1H3,(H,17,21)/t13-,14-/m1/s1
• InChIKey: JCYFBKSNAHCYJW-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-3-(hydroxymethyl)-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-3-(hydroxymethyl)-8-{[3-(methylsulfanyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-3-(hydroxymethyl)-8-[3-(methylthio)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.682112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2102302
• LogD (pH = 7.4): -0.1212491
• Log P: -0.053270016
• Molar Refractivity: 89.7082 cm^3
• Polarizability: 34.911964 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: 0.1
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3